2-[5-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-5-carbonitrile

C22H22N8 — CID 73057198

IUPAC2-[5-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(-c3cnc(N)c4cnc(N[C@@H]5CCCC[C@@H]5N)nc34)cc2c1
InChIInChI=1S/C22H22N8/c23-9-12-5-6-17-13(7-12)8-19(28-17)14-10-26-21(25)15-11-27-22(30-20(14)15)29-18-4-2-1-3-16(18)24/h5-8,10-11,16,18,28H,1-4,24H2,(H2,25,26)(H,27,29,30)/t16-,18+/m0/s1
InChIKeyHRVDQAKHEYYXCS-FUHWJXTLSA-N
MW398.47 g/mol
LogP3.31
Rot. Bonds3

About 2-[5-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-5-carbonitrile

2-[5-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-5-carbonitrile (PubChem CID 73057198) has the molecular formula C22H22N8 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[5-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-[5-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-5-carbonitrile
PubChem CID73057198
Molecular FormulaC22H22N8
Molecular Weight398.47 g/mol
Exact Mass398.20
IUPAC Name2-[5-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(-c3cnc(N)c4cnc(N[C@@H]5CCCC[C@@H]5N)nc34)cc2c1
InChIInChI=1S/C22H22N8/c23-9-12-5-6-17-13(7-12)8-19(28-17)14-10-26-21(25)15-11-27-22(30-20(14)15)29-18-4-2-1-3-16(18)24/h5-8,10-11,16,18,28H,1-4,24H2,(H2,25,26)(H,27,29,30)/t16-,18+/m0/s1
InChIKeyHRVDQAKHEYYXCS-FUHWJXTLSA-N
XLogP3.31
TPSA142.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[5-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-N-[(1S,2R)-2-aminocyclohexyl]-8-(3-methylphenyl)pyrido[4,3-d]pyrimidine-2,5-diamine
CID 73056891
3-[2-[[(1R)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile
CID 118283552
cis-(1S,2R)-2-N-[8-(6-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine
CID 73057812
2-N-cyclohexyl-8-(4-fluorophenyl)pyrido[4,3-d]pyrimidine-2,5-diamine
CID 175705974
2-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]benzonitrile
CID 175787681
2-[(2-aminocyclopentyl)amino]pyrimidine-4-carbonitrile
CID 107552495
cis-(1R,2S)-2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine
CID 118274748
2-N-[8-(5-fluoro-1H-indol-3-yl)pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine
CID 123988721
4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile
CID 55168034
2-amino-6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-cyanopyridine-3-carboxamide
CID 155563860
4-[(2-aminocyclopentyl)amino]-3-bromobenzonitrile
CID 82809375
5-[(2-aminocyclohexyl)amino]-3-(1H-indol-2-yl)pyrazine-2-carboxamide
CID 123772470

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-5-carbonitrile?
The IUPAC name of 2-[5-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-5-carbonitrile (CID 73057198) is 2-[5-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-[5-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-5-carbonitrile?
The canonical SMILES for 2-[5-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]c(-c3cnc(N)c4cnc(N[C@@H]5CCCC[C@@H]5N)nc34)cc2c1.
What is the InChIKey of 2-[5-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-5-carbonitrile?
The InChIKey is HRVDQAKHEYYXCS-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H22N8/c23-9-12-5-6-17-13(7-12)8-19(28-17)14-10-26-21(25)15-11-27-22(30-20(14)15)29-18-4-2-1-3-16(18)24/h5-8,10-11,16,18,28H,1-4,24H2,(H2,25,26)(H,27,29,30)/t16-,18+/m0/s1.
What are the key properties of 2-[5-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-5-carbonitrile?
2-[5-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-5-carbonitrile has a molecular weight of 398.47 g/mol, XLogP of 3.31, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 73057198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).